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NIR 4f

CAT: 0024-sc-215569ASize: 5 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-215569ASize:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
162411-24-7

Chemical Information

(2Z)-2-[(2Z)-2-[2-chloro-3-[(E)-2-[1-(3-isothiocyanatopropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-(3-isothiocyanatopropyl)-3,3-dimethylindole bromide
CAS Number162411-24-7
PubChem CID56845488
IUPAC Name(2Z)-2-[(2Z)-2-[2-chloro-3-[(E)-2-[1-(3-isothiocyanatopropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-(3-isothiocyanatopropyl)-3,3-dimethylindole bromide
Molecular FormulaC38H42BrClN4S2
Molecular Weight734.3
Topological Polar Surface Area95.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count11
Heavy Atom Count46
Formal Charge0
Complexity1260
SMILES
CC1(C2=CC=CC=C2[N+](=C1/C=C/C3=C(/C(=C\C=C/4\C(C5=CC=CC=C5N4CCCN=C=S)(C)C)/CCC3)Cl)CCCN=C=S)C.[Br-]
InChI
InChI=1S/C38H42ClN4S2.BrH/c1-37(2)30-14-5-7-16-32(30)42(24-10-22-40-26-44)34(37)20-18-28-12-9-13-29(36(28)39)19-21-35-38(3,4)31-15-6-8-17-33(31)43(35)25-11-23-41-27-45;/h5-8,14-21H,9-13,22-25H2,1-4H3;1H/q+1;/p-1
InChIKey
HUBPOMNALOJCTP-UHFFFAOYSA-M
Chemical Structure
2D Structure
2D structure of (2Z)-2-[(2Z)-2-[2-chloro-3-[(E)-2-[1-(3-isothiocyanatopropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-(3-isothiocyanatopropyl)-3,3-dimethylindole bromide
CAS: 162411-24-7
CID: 56845488
Formula: C38H42BrClN4S2
MW: 734.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight734.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count11
Exact Mass732.17228
Monoisotopic Mass732.17228
Topological Polar Surface Area95.2 Ų
Heavy Atom Count46
Formal Charge0
Complexity1260
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count3
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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